Crystallography Open Database

Information card for entry 4103691

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Structure parameters

Formula	C12 H14 F N O2 S
Calculated formula	C12 H14 F N O2 S
SMILES	C1[C@@H](C=CCN1S(=O)(=O)c1ccc(cc1)C)F
Title of publication	Palladium-Catalyzed Asymmetric Synthesis of Allylic Fluorides
Authors of publication	Matthew H. Katcher; Abigail G. Doyle
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	17402 - 17404
a	6.2641 ± 0.0015 Å
b	9.299 ± 0.002 Å
c	21.269 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1238.9 ± 0.5 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4103691.cif
178782	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/36.	4103691.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103691.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103691.cif
26724	2011-09-24	../uploads/cif-deposit/cod/cif Adding structures of 4103691 via cif-deposit CGI script.	4103691.cif